晶体数据审稿意见-溶剂建模错误

DJ_Tokyo

晶体数据审稿意见-溶剂建模错误

文本所用软件/程序

GUI: Olex2[1]    Structure refinement: SHELXL[2]

案例来源：New J. Chem. 2024, 48, 14690–14696. DOI[3]: 10.1039/d4nj02131b. CCDC[4]: 2353117.

Q:**20231127d** (CCDC 2353119)   There is no evidence that chlorobenzene is in this structure.  The solvent molecule is n-hexane.	问：**20231127d** (CCDC 2353117)    没有证据表明氯苯存在于该结构中。溶剂分子是正己烷。
A: Yes, it is n-hexane  which has been modelled in the revised CIF and updated in CCDC.	答：是的，溶剂分子是正己烷，该正己烷分子已建模，并在CCDC中更新了修正的CIF。

审稿人附图：

▲图1 审稿人给的图

该结构中溶剂一开始建模的是氯苯，如图2所示。

▲图2 建模的氯苯溶剂

按照审稿人的建议修改为正己烷，如图3所示，R因子降低了不少。

▲图3 建模的正己烷溶剂

相关视频：

晶体数据审稿意见-溶剂建模错误：https://www.bilibili.com/video/BV1tx4y147GZ

参考文献

[1] Dolomanov, O.  V.; Bourhis, L. J.; Gildea, R. J.; Howard, J. A. K.; Puschmann, H. OLEX2: A Complete Structure Solution,  Refinement and Analysis Program. J. Appl. Cryst. 2009, 42, 339–341. DOI: 10.1107/S0021889808042726.    [2] (a)  Sheldrick, G. M. SHELXL-2019/3, Program for Crystal Structure Refinement,  University of Göttingen, Germany, 2019. (b)  Sheldrick, G. M. A Short History of SHELX.  Acta Cryst. 2008, A64, 112–122. DOI: 10.1107/S0108767307043930. (c) Sheldrick, G. M. Crystal Structure  Refinement with SHELXL. Acta Cryst. 2015, C71, 3–8. DOI: 10.1107/S2053229614024218. (d) Lübben, J.; Wandtke, C. M.; Hübschle,  C. B.; Ruf, M.; Sheldrick, G. M.; Dittrich, B. Aspherical scattering factors  for SHELXL – model, implementation and  application. Acta Cryst. 2019, A75, 50–62. DOI:  10.1107/S2053273318013840.    [3] (a) International Organization for Standardization  (2012). ISO 26324:2012. Information and  Documentation – Digital Object Identifier System.  http://www.iso.org/iso/catalogue_detail.htm?csnumber=43506. (b) International  Organization for Standardization (2022). ISO 26324:2022. Information and Documentation – Digital Object Identifier System.  https://www.iso.org/standard/81599.html    [4] (a) Allen, F.  H. The Cambridge Structural Database: a quarter of a million crystal  structures and rising. Acta Cryst. 2002, B58, 380–388. DOI:  10.1107/S0108768102003890.  (b) Allen, F. H. The Cambridge Structural Database: a quarter of a million  crystal structures and rising. Acta  Cryst. 2016, B72, 171–179. DOI:  10.1107/S2052520616003954.

声明：本文仅代表个人观点，笔者学识有限，资料整理过程中可能存在疏漏错误，请不吝指正。

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